3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C16H12N2O3S2 — CID 136923075

IUPAC3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1
InChIInChI=1S/C16H12N2O3S2/c19-14-8-12(13-5-2-6-22-13)17-16(18-14)23-9-10-3-1-4-11(7-10)15(20)21/h1-8H,9H2,(H,20,21)(H,17,18,19)
InChIKeyOJBZASRUEBIKKA-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.49
Rot. Bonds5

About 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 136923075) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID136923075
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1
InChIInChI=1S/C16H12N2O3S2/c19-14-8-12(13-5-2-6-22-13)17-16(18-14)23-9-10-3-1-4-11(7-10)15(20)21/h1-8H,9H2,(H,20,21)(H,17,18,19)
InChIKeyOJBZASRUEBIKKA-UHFFFAOYSA-N
XLogP3.49
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CID 137142885
3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
3-[(5-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142880
3-[(5-chloro-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142882
3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142908
3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142881
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 135893460
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912954
3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135187836
3-[(3-cyano-6-oxo-4-thiophen-3-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188028

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 136923075) is 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1.
What is the InChIKey of 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is OJBZASRUEBIKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-14-8-12(13-5-2-6-22-13)17-16(18-14)23-9-10-3-1-4-11(7-10)15(20)21/h1-8H,9H2,(H,20,21)(H,17,18,19).
What are the key properties of 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 344.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).